2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H42F2N8O2 — CID 140644053

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644053) has the molecular formula C24H42F2N8O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 140644053
• Molecular Formula: C24H42F2N8O2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.34
• IUPAC Name: 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(C(=O)C2CCC(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
• InChI: InChI=1S/C24H42F2N8O2/c1-32-6-8-33(9-7-32)24(36)15-4-2-14(3-5-15)19-17(26)11-28-12-18(19)30-23(35)20-21(27)31-34-13-16(25)10-29-22(20)34/h14-22,28-29,31H,2-13,27H2,1H3,(H,30,35)
• InChIKey: RQWOPVCOFUOMKM-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 118.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644053) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)C2CCC(C3C(F)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1.

What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RQWOPVCOFUOMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F2N8O2/c1-32-6-8-33(9-7-32)24(36)15-4-2-14(3-5-15)19-17(26)11-28-12-18(19)30-23(35)20-21(27)31-34-13-16(25)10-29-22(20)34/h14-22,28-29,31H,2-13,27H2,1H3,(H,30,35).

What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 512.65 g/mol, XLogP of -1.40, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140644053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).